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  <h1>Source code for modules.mlp.openchem_mlp</h1><div class="highlight"><pre>
<span></span><span class="kn">import</span> <span class="nn">torch</span>
<span class="kn">import</span> <span class="nn">torch.nn</span> <span class="k">as</span> <span class="nn">nn</span>
<span class="kn">import</span> <span class="nn">math</span>
<span class="kn">import</span> <span class="nn">torch.nn.functional</span> <span class="k">as</span> <span class="nn">F</span>

<span class="kn">from</span> <span class="nn">openchem.utils.utils</span> <span class="kn">import</span> <span class="n">check_params</span>


<div class="viewcode-block" id="OpenChemMLP"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLP">[docs]</a><span class="k">class</span> <span class="nc">OpenChemMLP</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">Module</span><span class="p">):</span>
    <span class="sd">&quot;&quot;&quot;Base class for MLP module&quot;&quot;&quot;</span>
    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">params</span><span class="p">):</span>
        <span class="nb">super</span><span class="p">(</span><span class="n">OpenChemMLP</span><span class="p">,</span> <span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="fm">__init__</span><span class="p">()</span>
        <span class="n">check_params</span><span class="p">(</span><span class="n">params</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">get_required_params</span><span class="p">(),</span> <span class="bp">self</span><span class="o">.</span><span class="n">get_optional_params</span><span class="p">())</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">params</span> <span class="o">=</span> <span class="n">params</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;hidden_size&#39;</span><span class="p">]</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">input_size</span> <span class="o">=</span> <span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;input_size&#39;</span><span class="p">]]</span> <span class="o">+</span> <span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span><span class="p">[:</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;n_layers&#39;</span><span class="p">]</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">activation</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;activation&#39;</span><span class="p">]</span>
        <span class="k">if</span> <span class="nb">type</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">)</span> <span class="ow">is</span> <span class="nb">list</span><span class="p">:</span>
            <span class="k">assert</span> <span class="nb">len</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">)</span> <span class="o">==</span> <span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span>
        <span class="k">else</span><span class="p">:</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">activation</span> <span class="o">=</span> <span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">]</span> <span class="o">*</span> <span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span>
        <span class="k">if</span> <span class="s1">&#39;dropout&#39;</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">dropout</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;dropout&#39;</span><span class="p">]</span>
        <span class="k">else</span><span class="p">:</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">dropout</span> <span class="o">=</span> <span class="mi">0</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">layers</span> <span class="o">=</span> <span class="n">nn</span><span class="o">.</span><span class="n">ModuleList</span><span class="p">([])</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">bn</span> <span class="o">=</span> <span class="n">nn</span><span class="o">.</span><span class="n">ModuleList</span><span class="p">([])</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">dropouts</span> <span class="o">=</span> <span class="n">nn</span><span class="o">.</span><span class="n">ModuleList</span><span class="p">([])</span>
        <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span> <span class="o">-</span> <span class="mi">1</span><span class="p">):</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">dropouts</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">Dropout</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">dropout</span><span class="p">))</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">bn</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">BatchNorm1d</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span><span class="p">[</span><span class="n">i</span><span class="p">]))</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">layers</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">Linear</span><span class="p">(</span><span class="n">in_features</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">input_size</span><span class="p">[</span><span class="n">i</span><span class="p">],</span> <span class="n">out_features</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span><span class="p">[</span><span class="n">i</span><span class="p">]))</span>
        <span class="n">i</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span> <span class="o">-</span> <span class="mi">1</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">dropouts</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">Dropout</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">dropout</span><span class="p">))</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">layers</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">Linear</span><span class="p">(</span><span class="n">in_features</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">input_size</span><span class="p">[</span><span class="n">i</span><span class="p">],</span> <span class="n">out_features</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span><span class="p">[</span><span class="n">i</span><span class="p">]))</span>

<div class="viewcode-block" id="OpenChemMLP.get_required_params"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLP.get_required_params">[docs]</a>    <span class="nd">@staticmethod</span>
    <span class="k">def</span> <span class="nf">get_required_params</span><span class="p">():</span>
        <span class="k">return</span> <span class="p">{</span>
            <span class="s1">&#39;input_size&#39;</span><span class="p">:</span> <span class="nb">int</span><span class="p">,</span>
            <span class="s1">&#39;n_layers&#39;</span><span class="p">:</span> <span class="nb">int</span><span class="p">,</span>
            <span class="s1">&#39;hidden_size&#39;</span><span class="p">:</span> <span class="nb">list</span><span class="p">,</span>
            <span class="s1">&#39;activation&#39;</span><span class="p">:</span> <span class="kc">None</span><span class="p">,</span>
        <span class="p">}</span></div>

<div class="viewcode-block" id="OpenChemMLP.get_optional_params"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLP.get_optional_params">[docs]</a>    <span class="nd">@staticmethod</span>
    <span class="k">def</span> <span class="nf">get_optional_params</span><span class="p">():</span>
        <span class="k">return</span> <span class="p">{</span><span class="s1">&#39;dropout&#39;</span><span class="p">:</span> <span class="nb">float</span><span class="p">}</span></div>

<div class="viewcode-block" id="OpenChemMLP.forward"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLP.forward">[docs]</a>    <span class="k">def</span> <span class="nf">forward</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">inp</span><span class="p">):</span>
        <span class="n">output</span> <span class="o">=</span> <span class="n">inp</span>
        <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span> <span class="o">-</span> <span class="mi">1</span><span class="p">):</span>
            <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">dropouts</span><span class="p">[</span><span class="n">i</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
            <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">layers</span><span class="p">[</span><span class="n">i</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
            <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">bn</span><span class="p">[</span><span class="n">i</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
            <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">[</span><span class="n">i</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
        <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">dropouts</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
        <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">layers</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
        <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
        <span class="k">return</span> <span class="n">output</span></div></div>


<div class="viewcode-block" id="OpenChemMLPSimple"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLPSimple">[docs]</a><span class="k">class</span> <span class="nc">OpenChemMLPSimple</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">Module</span><span class="p">):</span>
    <span class="sd">&quot;&quot;&quot;Base class for MLP module&quot;&quot;&quot;</span>
    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">params</span><span class="p">):</span>
        <span class="nb">super</span><span class="p">(</span><span class="n">OpenChemMLPSimple</span><span class="p">,</span> <span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="fm">__init__</span><span class="p">()</span>
        <span class="n">check_params</span><span class="p">(</span><span class="n">params</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">get_required_params</span><span class="p">(),</span> <span class="bp">self</span><span class="o">.</span><span class="n">get_optional_params</span><span class="p">())</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">params</span> <span class="o">=</span> <span class="n">params</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;hidden_size&#39;</span><span class="p">]</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">input_size</span> <span class="o">=</span> <span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;input_size&#39;</span><span class="p">]]</span> <span class="o">+</span> <span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span><span class="p">[:</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;n_layers&#39;</span><span class="p">]</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">activation</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s1">&#39;activation&#39;</span><span class="p">]</span>
        <span class="k">if</span> <span class="nb">type</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">)</span> <span class="ow">is</span> <span class="nb">list</span><span class="p">:</span>
            <span class="k">assert</span> <span class="nb">len</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">)</span> <span class="o">==</span> <span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span>
        <span class="k">else</span><span class="p">:</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">activation</span> <span class="o">=</span> <span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">]</span> <span class="o">*</span> <span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span>

        <span class="bp">self</span><span class="o">.</span><span class="n">layers</span> <span class="o">=</span> <span class="n">nn</span><span class="o">.</span><span class="n">ModuleList</span><span class="p">([])</span>
        <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span><span class="p">):</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">layers</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">nn</span><span class="o">.</span><span class="n">Linear</span><span class="p">(</span><span class="n">in_features</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">input_size</span><span class="p">[</span><span class="n">i</span><span class="p">],</span> <span class="n">out_features</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">hidden_size</span><span class="p">[</span><span class="n">i</span><span class="p">]))</span>

        <span class="k">if</span> <span class="s2">&quot;init&quot;</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span>
            <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s2">&quot;init&quot;</span><span class="p">]</span> <span class="o">==</span> <span class="s2">&quot;xavier_uniform&quot;</span><span class="p">:</span>
                <span class="k">for</span> <span class="n">m</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">modules</span><span class="p">():</span>
                    <span class="k">if</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">m</span><span class="p">,</span> <span class="n">nn</span><span class="o">.</span><span class="n">Linear</span><span class="p">):</span>
                        <span class="n">nn</span><span class="o">.</span><span class="n">init</span><span class="o">.</span><span class="n">xavier_uniform_</span><span class="p">(</span><span class="n">m</span><span class="o">.</span><span class="n">weight</span><span class="p">,</span> <span class="n">gain</span><span class="o">=</span><span class="n">nn</span><span class="o">.</span><span class="n">init</span><span class="o">.</span><span class="n">calculate_gain</span><span class="p">(</span><span class="s1">&#39;relu&#39;</span><span class="p">))</span>
            <span class="k">else</span><span class="p">:</span>
                <span class="k">raise</span> <span class="ne">NotImplementedError</span><span class="p">(</span><span class="s2">&quot;Only xavier_uniform &quot;</span>
                                          <span class="s2">&quot;initialization is &quot;</span>
                                          <span class="s2">&quot;supported now in OpenChemMLPSimple&quot;</span><span class="p">)</span>

<div class="viewcode-block" id="OpenChemMLPSimple.get_required_params"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLPSimple.get_required_params">[docs]</a>    <span class="nd">@staticmethod</span>
    <span class="k">def</span> <span class="nf">get_required_params</span><span class="p">():</span>
        <span class="k">return</span> <span class="p">{</span>
            <span class="s1">&#39;input_size&#39;</span><span class="p">:</span> <span class="nb">int</span><span class="p">,</span>
            <span class="s1">&#39;n_layers&#39;</span><span class="p">:</span> <span class="nb">int</span><span class="p">,</span>
            <span class="s1">&#39;hidden_size&#39;</span><span class="p">:</span> <span class="nb">list</span><span class="p">,</span>
            <span class="s1">&#39;activation&#39;</span><span class="p">:</span> <span class="kc">None</span><span class="p">,</span>
        <span class="p">}</span></div>

<div class="viewcode-block" id="OpenChemMLPSimple.get_optional_params"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLPSimple.get_optional_params">[docs]</a>    <span class="nd">@staticmethod</span>
    <span class="k">def</span> <span class="nf">get_optional_params</span><span class="p">():</span>
        <span class="k">return</span> <span class="p">{</span><span class="s1">&#39;init&#39;</span><span class="p">:</span> <span class="nb">str</span><span class="p">}</span></div>

<div class="viewcode-block" id="OpenChemMLPSimple.forward"><a class="viewcode-back" href="../../../api-docs/modules.mlp.html#modules.mlp.openchem_mlp.OpenChemMLPSimple.forward">[docs]</a>    <span class="k">def</span> <span class="nf">forward</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">inp</span><span class="p">):</span>
        <span class="n">output</span> <span class="o">=</span> <span class="n">inp</span>
        <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">n_layers</span><span class="p">):</span>
            <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">layers</span><span class="p">[</span><span class="n">i</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
            <span class="n">output</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">activation</span><span class="p">[</span><span class="n">i</span><span class="p">](</span><span class="n">output</span><span class="p">)</span>
        <span class="k">return</span> <span class="n">output</span></div></div>
</pre></div>

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